1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide

C23H27ClN6O — CID 53038515

IUPAC1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCC1)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1
InChIInChI=1S/C23H27ClN6O/c24-19-9-5-4-8-18(19)22-27-26-20-10-11-21(28-30(20)22)29-14-12-16(13-15-29)23(31)25-17-6-2-1-3-7-17/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,25,31)
InChIKeyWFCJPALEFOAIGG-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.11
Rot. Bonds4

About 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide

1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide (PubChem CID 53038515) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide
PubChem CID53038515
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCC1)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1
InChIInChI=1S/C23H27ClN6O/c24-19-9-5-4-8-18(19)22-27-26-20-10-11-21(28-30(20)22)29-14-12-16(13-15-29)23(31)25-17-6-2-1-3-7-17/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,25,31)
InChIKeyWFCJPALEFOAIGG-UHFFFAOYSA-N
XLogP4.11
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide (CID 53038515) is 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide is O=C(NC1CCCCC1)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide?
The InChIKey is WFCJPALEFOAIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c24-19-9-5-4-8-18(19)22-27-26-20-10-11-21(28-30(20)22)29-14-12-16(13-15-29)23(31)25-17-6-2-1-3-7-17/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,25,31).
What are the key properties of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide?
1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 53038515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).